Changeset 4c6f0d


Ignore:
Timestamp:
Jul 12, 2017, 7:12:43 PM (7 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Action_Thermostats, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Exclude_Hydrogens_annealWithBondGraph, Fix_Verbose_Codepatterns, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, PythonUI_with_named_parameters, Recreated_GuiChecks, StoppableMakroAction, TremoloParser_IncreasedPrecision
Children:
3c9ac3
Parents:
7516f6
git-author:
Frederik Heber <frederik.heber@…> (07/12/17 13:20:58)
git-committer:
Frederik Heber <frederik.heber@…> (07/12/17 19:12:43)
Message:

FIX: server-port was invalid.

Files:
3 edited

Legend:

Unmodified
Added
Removed

  • src/Actions/FragmentationAction/FragmentationAutomationAction.def

    r7516f6 r4c6f0d  
    2323#define paramtokens ("server-address")("server-port")("fragment-executable")("max-meshwidth")("grid-level")("near-field-cells")("interpolation-degree")("DoLongrange")("DoValenceOnly")("DoPrintDebug")("DoSmearElectronicCharges")("UseImplicitCharges")
    2424#define paramdescriptions ("hostname of server")("controller port of server")("executable to launch on clients")("maximum allowed mesh width, i.e. discrete points may be at most that far apart on the fragment grids")("resolution of multigrid")("number of cells used in smearing out core charge")("interpolation degree for getting the nuclei potential from the grid")("whether to calculate long-range contributions")("whether the sampling uses only the valence electron and nuclei charge")("whether to print grids for debug visualization")("whether to smear out electronic charge distributions with bsplines or not")("whether to model any non-selected atoms by partial charges implicitly")
    25 #define paramdefaults (PARAM_DEFAULT("127.0.0.1"))(NOPARAM_DEFAULT)(PARAM_DEFAULT("mpqc"))(PARAM_DEFAULT(0.))(PARAM_DEFAULT(5))(PARAM_DEFAULT(3))(PARAM_DEFAULT(3))(PARAM_DEFAULT("0"))(PARAM_DEFAULT("0"))(PARAM_DEFAULT("0"))(PARAM_DEFAULT("0"))(PARAM_DEFAULT("0"))
     25#define paramdefaults (PARAM_DEFAULT("127.0.0.1"))(PARAM_DEFAULT(""))(PARAM_DEFAULT("mpqc"))(PARAM_DEFAULT(0.))(PARAM_DEFAULT(5))(PARAM_DEFAULT(3))(PARAM_DEFAULT(3))(PARAM_DEFAULT("0"))(PARAM_DEFAULT("0"))(PARAM_DEFAULT("0"))(PARAM_DEFAULT("0"))(PARAM_DEFAULT("0"))
    2626#define paramreferences (host)(port)(executable)(max_meshwidth)(level)(near_field_cells)(interpolation_degree)(DoLongrange)(DoValenceOnly)(DoPrintDebug)(DoSmearCharges)(UseImplicitCharges)
    2727#define paramvalids \

  • tests/GuiChecks/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at

    r7516f6 r4c6f0d  
    1919
    2020AT_SETUP([Fragmentation Automation - Fragmentation fails correctly])
    21 AT_KEYWORDS([fragmentation automation fragment-molecule fragmentation-automation])
     21AT_KEYWORDS([fragmentation automation fragment-molecule fragment-automation])
    2222
    2323file=test.conf
    24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0)
     24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentationAutomation/pre/test.conf $file], 0)
    2525AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    2626AT_CHECK([../../molecuilder --dry-run   -i $file        --subgraph-dissection   --verbose 1     --select-molecule-by-id 0       --select-molecules-atoms        --fragment-molecule BondFragment        --distance 1.55         --order 2       --fragment-automation   --fragment-executable /bin/false --no-dry-run --store-session session-fragmentation-fragmentation-automation.py --session-type python], 0, [stdout], [stderr])
    … …  
    3131
    3232AT_SETUP([Fragmentation Automation - Fragmentation fails, more Actions still in queue])
    33 AT_KEYWORDS([fragmentation automation fragment-molecule fragmentation-automation])
     33AT_KEYWORDS([fragmentation automation fragment-molecule fragment-automation])
    3434
    3535file=test.conf
    36 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0)
     36AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentationAutomation/pre/test.conf $file], 0)
    3737AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    3838AT_CHECK([../../molecuilder --dry-run   -i $file        --subgraph-dissection   --verbose 1     --select-molecule-by-id 0       --select-molecules-atoms        --fragment-molecule BondFragment        --distance 1.55         --order 2       --fragment-automation   --fragment-executable /bin/false        --analyse-fragment-results      --fragment-prefix $FILENAME     --fragment-resultfile ${FILENAME}_results.dat --no-dry-run --store-session session-fragmentation-fragmentation-automation.py --session-type python], 0, [stdout], [stderr])

  • tests/regression/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at

    r7516f6 r4c6f0d  
    1919
    2020AT_SETUP([Fragmentation Automation - Fragmentation fails correctly])
    21 AT_KEYWORDS([fragmentation automation fragment-molecule fragmentation-automation])
     21AT_KEYWORDS([fragmentation automation fragment-molecule fragment-automation])
    2222
    2323file=test.conf
    24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0)
     24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentationAutomation/pre/test.conf $file], 0)
    2525AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    2626AT_CHECK([../../molecuilder \
    … …  
    3939
    4040AT_SETUP([Fragmentation Automation - Fragmentation fails, more Actions still in queue])
    41 AT_KEYWORDS([fragmentation automation fragment-molecule fragmentation-automation])
     41AT_KEYWORDS([fragmentation automation fragment-molecule fragment-automation])
    4242
    4343file=test.conf
    44 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0)
     44AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentationAutomation/pre/test.conf $file], 0)
    4545AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    4646AT_CHECK([../../molecuilder \
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